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Compound Detail

CHEMBL4286052

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CCc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C)CC(=O)N23)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4286052
Phase Preclinical
Structure Type MOL
InChI Key WNVDDMMDUVNDAO-OXQOHEQNSA-N
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
3.11
ALogP
3
HBA
1
HBD
56.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N3O2S
MW 379.49
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.70

Activity Summary

IC50 2 meas. best 8.41
EC50 1 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 8.41 8.41 3.9 1
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL4567
 EC50 7.52 7.52 30.0 1
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A
CHEMBL2717
 IC50 6.57 6.57 272.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 3.87 nM 8.41 Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 express... 30245400
cGMP-specific 3',5'-cyclic phosphodiesterase EC50 = 30.0 nM 7.52 Inhibition of PDE5 in Wistar rat mesentric arteries assessed as inhibition of ph... 30245400
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A IC50 = 272.0 nM 6.57 Inhibition of full length recombinant human N-terminal GST-tagged PDE11A4 expres... 30245400

Literature References

PubMed DOI Target Context # Activities
30245400 10.1016/j.ejmech.2018.09.028 Unchecked 6
30245400 10.1016/j.ejmech.2018.09.028 cGMP-specific 3',5'-cyclic phosphodiesterase 4
30245400 10.1016/j.ejmech.2018.09.028 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A 1
30245400 10.1016/j.ejmech.2018.09.028 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
30245400 10.1016/j.ejmech.2018.09.028 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B 1
30245400 10.1016/j.ejmech.2018.09.028 3',5'-cyclic-AMP phosphodiesterase 4A 1
30245400 10.1016/j.ejmech.2018.09.028 Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' 1
30245400 10.1016/j.ejmech.2018.09.028 High affinity 3',5'-cyclic-AMP phosphodiesterase 7A 1
30245400 10.1016/j.ejmech.2018.09.028 High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A 1
30245400 10.1016/j.ejmech.2018.09.028 High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A 1
30245400 10.1016/j.ejmech.2018.09.028 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1
30245400 10.1016/j.ejmech.2018.09.028 Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A 1
30245400 10.1016/j.ejmech.2018.09.028 No relevant target 1

Data from ChEMBL 36 via Core Engine